9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxidanylidene-3-piperazin-1-yl-isoindol-4-yl]-N-ethyl-thioxanthene-9-carboxamide

Systemtic Name: 9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxidanylidene-3-piperazin-1-yl-isoindol-4-yl]-N-ethyl-thioxanthene-9-carboxamide Openeye Name: 9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxo-3-piperazin-1-yl-isoindolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide CAS Name: 9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxo-3-(1-piperazinyl)-4-isoindolyl]-N-ethyl-9-thioxanthenecarboxamide IUPAC Name: 9-[3-butyl-2-[(3-fluorophenyl)methyl]-1-oxo-3-piperazin-1-ylisoindol-4-yl]-N-ethylthioxanthene-9-carboxamide Traditional Name: 9-[3-butyl-2-(3-fluorobenzyl)-1-keto-3-piperazino-isoindolin-4-yl]-N-ethyl-thioxanthene-9-carboxamide Formula: C39H41FN4O2S MolecularWeight: 648.831843

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(C2=C(C=CC=C2C3(C4=CC=CC=C4SC5=CC=CC=C53)C(=O)NCC)C(=O)N1CC6=CC(=CC=C6)F)N7CCNCC7

Isomeric SMILES

CCCCC1(C2=C(C=CC=C2C3(C4=CC=CC=C4SC5=CC=CC=C53)C(=O)NCC)C(=O)N1CC6=CC(=CC=C6)F)N7CCNCC7

InChI

InChI=1S/C39H41FN4O2S/c1-3-5-20-38(43-23-21-41-22-24-43)35-29(36(45)44(38)26-27-12-10-13-28(40)25-27)14-11-17-32(35)39(37(46)42-4-2)30-15-6-8-18-33(30)47-34-19-9-7-16-31(34)39/h6-19,25,41H,3-5,20-24,26H2,1-2H3,(H,42,46)